CHENG Yuheng,CUI Manai,LIU Siyuan,et al.Physical properties of BaN2 crystal structure under high pressure[J].Journal of Yanbian University,2020,46(03):210-214.
高压下BaN2晶体结构的物理性质
- Title:
- Physical properties of BaN2 crystal structure under high pressure
- 文章编号:
- 1004-4353(2020)03-0210-05
- Keywords:
- first-principles; crystal structure; BaN2
- 分类号:
- O521.2
- 文献标志码:
- A
- 摘要:
- 基于第一性原理的卡里普索(CALYPSO)晶体结构预测方法,在0～100 GPa压力下研究了BaN2晶体的相变行为及其物理性质.研究发现:在常压下BaN2晶体为α -BaN2相结构,其空间群为C2/c; 压力为31 GPa时,晶体结构由α -BaN2相转变为β -BaN2相,其空间群为P21/c.计算α -BaN2相和β -BaN2相的能带结构显示, α -BaN2相具有金属特征, β -BaN2相具有半导体性质.计算Bader电荷转移显示,电荷从Ba原子向N原子转移,其中N原子是受主, Ba原子是施主.
- Abstract:
- Based on the first -principle CALYPSO crystal structure prediction method, the phase transition behavior and physical properties of BaN2 crystals were studied at a pressure of 0 -100 GPa. The study found that BaN2 crystals have an α -BaN2 phase structure with a space group of C2/c under normal pressure; when the pressure is 31 GPa, the crystal structure changes from α -BaN2 phase to β -BaN2 phase with a space group of P21/c. Calculation of the energy band structure of α -BaN2 phase and β -BaN2 phase shows that α -BaN2 phase has metallic characteristics and β -BaN2 phase has semiconductor properties. Calculating Bader charge transfer shows that the charge transfer from B a atom to N atom, where N atom is the acceptor and B a atom is the donor.
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备注/Memo
收稿日期: 2020-04-21 *通信作者: 刘艳辉(1971—),女,博士,教授,研究方向为高压下的材料计算.
基金项目: 国家自然科学基金资助项目(11764043); 吉林省科技厅自然科学基金面上项目(20180101226JC)